[(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid

C26H41N5O4Si — CID 174057842

About [(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid

[(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid (PubChem CID 174057842) has the molecular formula C26H41N5O4Si and a molecular weight of 515.73 g/mol. Its IUPAC name is [(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid
• PubChem CID: 174057842
• Molecular Formula: C26H41N5O4Si
• Molecular Weight: 515.73 g/mol
• Exact Mass: 515.29
• IUPAC Name: [(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid
• SMILES: Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)O)C2CCC(C)CC2)cn1
• InChI: InChI=1S/C26H41N5O4Si/c1-17-7-9-20(10-8-17)24(29-26(33)34)25(32)28-21-11-12-22(27-15-21)23-18(2)30-31(19(23)3)16-35-13-14-36(4,5)6/h11-12,15,17,20,24,29H,7-10,13-14,16H2,1-6H3,(H,28,32)(H,33,34)/t17?,20?,24-/m0/s1
• InChIKey: XARDQFHERWNQCY-KGGRFHARSA-N
• XLogP: 5.28
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.73
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid?

The IUPAC name of [(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid (CID 174057842) is [(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)O)C2CCC(C)CC2)cn1.

What is the InChIKey of [(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid?

The InChIKey is XARDQFHERWNQCY-KGGRFHARSA-N. The full InChI is InChI=1S/C26H41N5O4Si/c1-17-7-9-20(10-8-17)24(29-26(33)34)25(32)28-21-11-12-22(27-15-21)23-18(2)30-31(19(23)3)16-35-13-14-36(4,5)6/h11-12,15,17,20,24,29H,7-10,13-14,16H2,1-6H3,(H,28,32)(H,33,34)/t17?,20?,24-/m0/s1.

What are the key properties of [(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid?

[(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid has a molecular weight of 515.73 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 174057842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).